N-benzyl-2,4-difluoro-5-nitroaniline

C13H10F2N2O2 — CID 43725145

IUPACN-benzyl-2,4-difluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccccc2)c(F)cc1F
InChIInChI=1S/C13H10F2N2O2/c14-10-6-11(15)13(17(18)19)7-12(10)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyKJDGUOLBBHETLC-UHFFFAOYSA-N
MW264.23 g/mol
LogP3.49
Rot. Bonds4

About N-benzyl-2,4-difluoro-5-nitroaniline

N-benzyl-2,4-difluoro-5-nitroaniline (PubChem CID 43725145) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is N-benzyl-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-benzyl-2,4-difluoro-5-nitroaniline
PubChem CID43725145
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC NameN-benzyl-2,4-difluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccccc2)c(F)cc1F
InChIInChI=1S/C13H10F2N2O2/c14-10-6-11(15)13(17(18)19)7-12(10)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyKJDGUOLBBHETLC-UHFFFAOYSA-N
XLogP3.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
CID 43725126
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
2,4-difluoro-5-nitro-N-(2-phenylpropyl)aniline
CID 43725067
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
2,4-difluoro-5-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43725199
N-benzyl-3,4-dinitroaniline
CID 3154285

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-benzyl-2,4-difluoro-5-nitroaniline (CID 43725145) is N-benzyl-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-benzyl-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-benzyl-2,4-difluoro-5-nitroaniline is O=[N+]([O-])c1cc(NCc2ccccc2)c(F)cc1F.
What is the InChIKey of N-benzyl-2,4-difluoro-5-nitroaniline?
The InChIKey is KJDGUOLBBHETLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c14-10-6-11(15)13(17(18)19)7-12(10)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2.
What are the key properties of N-benzyl-2,4-difluoro-5-nitroaniline?
N-benzyl-2,4-difluoro-5-nitroaniline has a molecular weight of 264.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 43725145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).